N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 778246
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H32N6O2S/c1-17-13-27-25(29-23(17)22-9-6-12-34-22)31-21(16-33-2)19(15-28-31)24(32)26-14-18-7-5-11-30-10-4-3-8-20(18)30/h6,9,12-13,15,18,20H,3-5,7-8,10-11,14,16H2,1-2H3,(H,26,32)/t18-,20+/m0/s1
• InChIKey: RAVWJNCMALNRLF-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10062524
• LogD (pH = 7.4): 1.4857451
• Log P: 3.4471762
• 摩尔折射率: 135.1275 cm^3
• 极化性: 52.031994 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.27
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6